PubChemLite - Ps(o-20:0/20:4(5z,8z,11z,14z)) (C46H84NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C46H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1

InChIKey

AOBCRVMACOIDIR-CQGPZNNBSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	826.59568	291.3
[M+Na]+	848.57762	293.8
[M-H]-	824.58112	283.8
[M+NH4]+	843.62222	296.6
[M+K]+	864.55156	297.0
[M+H-H2O]+	808.58566	280.3
[M+HCOO]-	870.58660	287.1
[M+CH3COO]-	884.60225	300.0
[M+Na-2H]-	846.56307	268.8
[M]+	825.58785	287.7
[M]-	825.58895	287.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.59568

291.3

[M+Na]+

848.57762

293.8

[M-H]-

824.58112

283.8

[M+NH4]+

843.62222

296.6

[M+K]+

864.55156

297.0

[M+H-H2O]+

808.58566

280.3

[M+HCOO]-

870.58660

287.1

[M+CH3COO]-

884.60225

300.0

[M+Na-2H]-

846.56307

268.8

[M]+

825.58785

287.7

[M]-

825.58895

287.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ps(o-20:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe